Primisulfuron
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Basic Info
| Common Name | Primisulfuron(F05934) |
| 2D Structure | |
| FRCD ID | F05934 |
| CAS Number | 113036-87-6 |
| PubChem CID | 91774 |
| Formula | C14H10F4N4O7S |
| IUPAC Name | 2-[[4,6-bis(difluoromethoxy)pyrimidin-2-yl]carbamoylsulfamoyl]benzoic acid |
| InChI Key | GPGLBXMQFQQXDV-UHFFFAOYSA-N |
| InChI | InChI=1S/C14H10F4N4O7S/c15-11(16)28-8-5-9(29-12(17)18)20-13(19-8)21-14(25)22-30(26,27)7-4-2-1-3-6(7)10(23)24/h1-5,11-12H,(H,23,24)(H2,19,20,21,22,25) |
| Canonical SMILES | C1=CC=C(C(=C1)C(=O)O)S(=O)(=O)NC(=O)NC2=NC(=CC(=N2)OC(F)F)OC(F)F |
| Isomeric SMILES | C1=CC=C(C(=C1)C(=O)O)S(=O)(=O)NC(=O)NC2=NC(=CC(=N2)OC(F)F)OC(F)F |
| Synonyms |
2-[[4,6-bis(difluoromethoxy)pyrimidin-2-yl]carbamoylsulfamoyl]benzoic acid
Primisulfuron
113036-87-6
Primisulfuron [ISO]
UNII-7UFU80LX99
7UFU80LX99
CHEBI:82031
C14H10F4N4O7S
AC1L3MS4
SCHEMBL54482
|
| Classifies |
Pesticide
|
| Update Date | Nov 13, 2018 17:07 |
Chemical Taxonomy
| Kingdom | Organic compounds |
| Superclass | Benzenoids |
| Class | Benzene and substituted derivatives |
| Subclass | Benzenesulfonamides |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Benzenesulfonamides |
| Alternative Parents |
|
| Molecular Framework | Aromatic heteromonocyclic compounds |
| Substituents | Benzenesulfonamide - Benzoic acid or derivatives - Benzoic acid - Benzenesulfonyl group - Benzoyl - Sulfonylurea - Pyrimidine - Heteroaromatic compound - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Sulfonyl - Aminosulfonyl compound - Carboximidic acid derivative - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Azacycle - Organoheterocyclic compound - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Organofluoride - Organohalogen compound - Organic nitrogen compound - Alkyl halide - Organonitrogen compound - Organooxygen compound - Organosulfur compound - Hydrocarbon derivative - Organic oxygen compound - Organopnictogen compound - Organic oxide - Alkyl fluoride - Aromatic heteromonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as benzenesulfonamides. These are organic compounds containing a sulfonamide group that is S-linked to a benzene ring. |
Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 454.309 |
| Hydrogen Bond Donor Count | 3 |
| Hydrogen Bond Acceptor Count | 13 |
| Rotatable Bond Count | 8 |
| Complexity | 691 |
| Monoisotopic Mass | 454.021 |
| Exact Mass | 454.021 |
| XLogP | 3.3 |
| Formal Charge | 0 |
| Heavy Atom Count | 30 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| Isotope Atom Count | 0 |
| Covalently-Bonded Unit Count | 1 |
ADMET
| Model | Result | Probability |
|---|---|---|
| Absorption | ||
| Blood-Brain Barrier | BBB- | 0.6205 |
| Human Intestinal Absorption | HIA+ | 0.7660 |
| Caco-2 Permeability | Caco2- | 0.6170 |
| P-glycoprotein Substrate | Non-substrate | 0.8514 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.8628 |
| Non-inhibitor | 0.9696 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.9116 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.6488 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.5153 |
| CYP450 2D6 Substrate | Non-substrate | 0.8611 |
| CYP450 3A4 Substrate | Non-substrate | 0.7377 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.7884 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.7143 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.8853 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.8157 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9298 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9375 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9958 |
| Non-inhibitor | 0.8844 | |
| AMES Toxicity | Non AMES toxic | 0.7987 |
| Carcinogens | Non-carcinogens | 0.7531 |
| Fish Toxicity | High FHMT | 0.9479 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.7407 |
| Honey Bee Toxicity | Low HBT | 0.8899 |
| Biodegradation | Not ready biodegradable | 1.0000 |
| Acute Oral Toxicity | IV | 0.5026 |
| Carcinogenicity (Three-class) | Non-required | 0.5997 |
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -3.7605 | LogS |
| Caco-2 Permeability | 0.2868 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.0325 | LD50, mol/kg |
| Fish Toxicity | 1.6946 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.5035 | pIGC50, ug/L |
MRLs
| Food | Product Code | Country | MRLs | Application Date | Notes |
|---|---|---|---|---|---|
| Vegetable | Austria | 0.05mg/kg | |||
| Fruit | Austria | 0.05mg/kg | |||
| Vegetables | Germany | 0.05mg/kg | |||
| Fruit | Germany | 0.05mg/kg |